benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate

C24H31N3O5 — CID 102071463

IUPACbenzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O5/c1-18(26-24(30)32-17-20-12-6-3-7-13-20)22(28)27-21(14-8-9-15-25)23(29)31-16-19-10-4-2-5-11-19/h2-7,10-13,18,21H,8-9,14-17,25H2,1H3,(H,26,30)(H,27,28)/t18-,21-/m0/s1
InChIKeyYBKGAUOFVYGRFE-RXVVDRJESA-N
MW441.53 g/mol
LogP2.66
Rot. Bonds12

About benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate

benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate (PubChem CID 102071463) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
PubChem CID102071463
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namebenzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O5/c1-18(26-24(30)32-17-20-12-6-3-7-13-20)22(28)27-21(14-8-9-15-25)23(29)31-16-19-10-4-2-5-11-19/h2-7,10-13,18,21H,8-9,14-17,25H2,1H3,(H,26,30)(H,27,28)/t18-,21-/m0/s1
InChIKeyYBKGAUOFVYGRFE-RXVVDRJESA-N
XLogP2.66
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate with MolForge

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Related Compounds

benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(2S,3S)-2-[(1S)-1-hydroxy-2-oxo-2-[[(5S)-6-oxo-6-phenylmethoxy-5-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexyl]amino]ethyl]-3-methylpentanoic acid
CID 6420182
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
benzyl (2S)-6-[[(2S,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino]-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 11840940
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate (CID 102071463) is benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
The InChIKey is YBKGAUOFVYGRFE-RXVVDRJESA-N. The full InChI is InChI=1S/C24H31N3O5/c1-18(26-24(30)32-17-20-12-6-3-7-13-20)22(28)27-21(14-8-9-15-25)23(29)31-16-19-10-4-2-5-11-19/h2-7,10-13,18,21H,8-9,14-17,25H2,1H3,(H,26,30)(H,27,28)/t18-,21-/m0/s1.
What are the key properties of benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate?
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate has a molecular weight of 441.53 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate is sourced from PubChem (CID 102071463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).