tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate

C23H40N4O7 — CID 154719844

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate
SMILESC=CCOC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NC)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H40N4O7/c1-10-11-33-22(32)27-17(13(2)3)20(30)25-15(12-16(28)24-9)19(29)26-18(14(4)5)21(31)34-23(6,7)8/h10,13-15,17-18H,1,11-12H2,2-9H3,(H,24,28)(H,25,30)(H,26,29)(H,27,32)/t15-,17-,18-/m0/s1
InChIKeyJCJWTWRKAQGHOM-SZMVWBNQSA-N
MW484.59 g/mol
LogP1.03
Rot. Bonds12

About tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate (PubChem CID 154719844) has the molecular formula C23H40N4O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate
PubChem CID154719844
Molecular FormulaC23H40N4O7
Molecular Weight484.59 g/mol
Exact Mass484.29
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate
SMILESC=CCOC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NC)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H40N4O7/c1-10-11-33-22(32)27-17(13(2)3)20(30)25-15(12-16(28)24-9)19(29)26-18(14(4)5)21(31)34-23(6,7)8/h10,13-15,17-18H,1,11-12H2,2-9H3,(H,24,28)(H,25,30)(H,26,29)(H,27,32)/t15-,17-,18-/m0/s1
InChIKeyJCJWTWRKAQGHOM-SZMVWBNQSA-N
XLogP1.03
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate with MolForge

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Related Compounds

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 45139743
Boc-Val-Leu-Gly-Oallyl
CID 100936973
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
Alloc-Val-Asn-Val-OtBu
CID 135071534
Boc-DL-Asp(Oallyl)-DL-Gly(tBu)-NHMe
CID 20696912
Boc-Asp(OtBu)-N(allyl)Gly-OEt
CID 22852533
3(R)-(t-butoxycarbonylamino)-N-(2,2-dimethyl-1(S)-(methylcarbamoyl)propyl)succinamic acid allyl ester
CID 54424559
Boc-DL-Asp(Oallyl)-Gly(tBu)-NHMe
CID 59932731
methyl (4S,7S,12E)-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclotetradec-12-ene-7-carboxylate
CID 60096937
Alloc-Val-Asn(allyl)-OMe
CID 60097026
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate (CID 154719844) is tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NC)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate?
The InChIKey is JCJWTWRKAQGHOM-SZMVWBNQSA-N. The full InChI is InChI=1S/C23H40N4O7/c1-10-11-33-22(32)27-17(13(2)3)20(30)25-15(12-16(28)24-9)19(29)26-18(14(4)5)21(31)34-23(6,7)8/h10,13-15,17-18H,1,11-12H2,2-9H3,(H,24,28)(H,25,30)(H,26,29)(H,27,32)/t15-,17-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate has a molecular weight of 484.59 g/mol, XLogP of 1.03, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-4-(methylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]butanoate is sourced from PubChem (CID 154719844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).