benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate

C19H28N4O5 — CID 54192576

IUPACbenzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate
SMILESCCNC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C19H28N4O5/c1-5-21-17(25)14(4)23(18(26)13(3)22-16(24)12(2)20)19(27)28-11-15-9-7-6-8-10-15/h6-10,12-14H,5,11,20H2,1-4H3,(H,21,25)(H,22,24)/t12-,13-,14-/m0/s1
InChIKeyPJNRYHUCWUGXIO-IHRRRGAJSA-N
MW392.46 g/mol
LogP0.53
Rot. Bonds8

About benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 54192576) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID54192576
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Namebenzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate
SMILESCCNC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C19H28N4O5/c1-5-21-17(25)14(4)23(18(26)13(3)22-16(24)12(2)20)19(27)28-11-15-9-7-6-8-10-15/h6-10,12-14H,5,11,20H2,1-4H3,(H,21,25)(H,22,24)/t12-,13-,14-/m0/s1
InChIKeyPJNRYHUCWUGXIO-IHRRRGAJSA-N
XLogP0.53
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]-3-chloropropanoic acid
CID 70558855
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
(2S)-2-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 61153941
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate (CID 54192576) is benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate is CCNC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)NC(=O)[C@H](C)N.
What is the InChIKey of benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is PJNRYHUCWUGXIO-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-5-21-17(25)14(4)23(18(26)13(3)22-16(24)12(2)20)19(27)28-11-15-9-7-6-8-10-15/h6-10,12-14H,5,11,20H2,1-4H3,(H,21,25)(H,22,24)/t12-,13-,14-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54192576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).