(2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide

C19H30N4O5 — CID 155375955

IUPAC(2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(OCC(N)=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C19H30N4O5/c1-11(2)17(21)19(26)22-12(3)18(25)23-15-7-5-14(6-8-15)9-27-13(4)28-10-16(20)24/h5-8,11-13,17H,9-10,21H2,1-4H3,(H2,20,24)(H,22,26)(H,23,25)/t12-,13?,17-/m0/s1
InChIKeyDHDAQAQPHNCZRN-NKGYKZILSA-N
MW394.47 g/mol
LogP0.48
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 155375955) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID155375955
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name(2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(OCC(N)=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C19H30N4O5/c1-11(2)17(21)19(26)22-12(3)18(25)23-15-7-5-14(6-8-15)9-27-13(4)28-10-16(20)24/h5-8,11-13,17H,9-10,21H2,1-4H3,(H2,20,24)(H,22,26)(H,23,25)/t12-,13?,17-/m0/s1
InChIKeyDHDAQAQPHNCZRN-NKGYKZILSA-N
XLogP0.48
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
2-amino-3-methyl-N-[1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 177180405
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl carboniodidate
CID 90070627
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
2-amino-3-methyl-N-(4-propylphenyl)butanamide
CID 43378687
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 157059657

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 155375955) is (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(OCC(N)=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is DHDAQAQPHNCZRN-NKGYKZILSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-11(2)17(21)19(26)22-12(3)18(25)23-15-7-5-14(6-8-15)9-27-13(4)28-10-16(20)24/h5-8,11-13,17H,9-10,21H2,1-4H3,(H2,20,24)(H,22,26)(H,23,25)/t12-,13?,17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 394.47 g/mol, XLogP of 0.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[4-[1-(2-amino-2-oxoethoxy)ethoxymethyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 155375955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).